!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Fri May 9 10:34:33 2025. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file pna-field.inp... * Info * @jobs * Info * task: scf * Info * @end * Info * @method_settings * Info * basis: def2-svp * Info * xcfun: b3lyp * Info * electric_field: 0.01, 0.0, 0.0 * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z O 2.737400000000 1.097600000000 -0.000700000000 O 2.737300000000 -1.097600000000 0.000300000000 N 2.129200000000 0.000000000000 -0.000100000000 N -3.490800000000 -0.000100000000 0.000100000000 C 0.709300000000 0.000000000000 0.000500000000 C -2.080400000000 0.000000000000 -0.000500000000 C 0.012000000000 1.208000000000 0.000500000000 C 0.011900000000 -1.208000000000 0.000100000000 C -1.382900000000 1.208000000000 0.000000000000 C -1.383000000000 -1.207900000000 -0.000400000000 H 0.521900000000 2.168000000000 0.000800000000 H 0.521800000000 -2.168000000000 0.000000000000 H -1.915400000000 2.155800000000 0.000300000000 H -1.915400000000 -2.155700000000 -0.000600000000 H -3.997000000000 0.875500000000 -0.001600000000 H -3.997000000000 -0.875600000000 -0.001900000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 16 Number of alpha electrons : 36 Number of beta electrons : 36 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs O (3S,2P,1D) (7S,4P,1D) N (3S,2P,1D) (7S,4P,1D) C (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 170 Primitive Basis Functions : 282 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Superposition of Atomic Densities Convergence Accelerator : Two Level Direct Inversion of Iterative Subspace Max. Number of Iterations : 50 Max. Number of Error Vectors : 10 Convergence Threshold : 1.0e-06 ERI Screening Threshold : 1.0e-12 Linear Dependence Threshold : 1.0e-06 Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Static Electric Field : (0.01, 0.0, 0.0) * Info * Nuclear repulsion energy: 493.9030007889 a.u. * Info * Using the B3LYP functional. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) * Info * Using the Libxc library (v6.2.2). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 236110 points generated in 0.13 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Electric dipole matrices computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -488.566743759815 a.u. Time: 0.48 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Electric dipole matrices computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -491.687781386130 0.0000000000 0.59058024 0.05066387 0.00000000 2 -491.666043666051 0.0217377201 0.77026793 0.05486187 0.43018633 3 -491.722526356276 -0.0564826902 0.15298386 0.01079443 0.24055640 4 -491.724669483296 -0.0021431270 0.03215641 0.00206157 0.06160324 5 -491.724747520760 -0.0000780375 0.01942264 0.00171267 0.02019663 6 -491.724802115228 -0.0000545945 0.00330054 0.00029563 0.00981795 7 -491.724803368240 -0.0000012530 0.00146611 0.00007095 0.00176126 8 -491.724803609296 -0.0000002411 0.00012024 0.00000476 0.00046527 9 -491.724803609156 0.0000000001 0.00012999 0.00001235 0.00007844 10 -491.724803610664 -0.0000000015 0.00005919 0.00000637 0.00005143 11 -491.724803610987 -0.0000000003 0.00002121 0.00000148 0.00002288 12 -491.724803611038 -0.0000000001 0.00000222 0.00000013 0.00000688 13 -491.724803611038 -0.0000000000 0.00000172 0.00000007 0.00000132 14 -491.724803611039 -0.0000000000 0.00000019 0.00000001 0.00000065 * Info * Checkpoint written to file: pna-field_scf.h5 * Info * SCF results written to file: pna-field.h5 *** SCF converged in 14 iterations. Time: 6.91 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -491.7248036110 a.u. Electronic Energy : -985.6503545018 a.u. Nuclear Repulsion Energy : 493.9030007889 a.u. Nuclei in Static Electric Field : 0.0225501018 a.u. ------------------------------------ Gradient Norm : 0.0000001874 a.u. Ground State Information ------------------------ Charge of Molecule : 0.0 Multiplicity (2S+1) : 1 Magnetic Quantum Number (M_S) : 0.0 Spin Restricted Orbitals ------------------------ Molecular Orbital No. 32: -------------------------- Occupation: 2.000 Energy: -0.29340 a.u. ( 7 C 1p0 : 0.29) ( 7 C 2p0 : 0.19) ( 8 C 1p0 : -0.29) ( 8 C 2p0 : -0.19) ( 9 C 1p0 : 0.30) ( 9 C 2p0 : 0.22) ( 10 C 1p0 : -0.30) ( 10 C 2p0 : -0.22) Molecular Orbital No. 33: -------------------------- Occupation: 2.000 Energy: -0.27766 a.u. ( 1 O 1p+1: -0.44) ( 1 O 2p+1: -0.31) ( 2 O 1p+1: -0.44) ( 2 O 2p+1: -0.31) ( 5 C 3s : -0.20) ( 5 C 1p+1: -0.22) Molecular Orbital No. 34: -------------------------- Occupation: 2.000 Energy: -0.26691 a.u. ( 1 O 1p0 : 0.46) ( 1 O 2p0 : 0.34) ( 2 O 1p0 : -0.46) ( 2 O 2p0 : -0.34) Molecular Orbital No. 35: -------------------------- Occupation: 2.000 Energy: -0.25438 a.u. ( 4 N 1p0 : 0.35) ( 4 N 2p0 : -0.33) ( 5 C 1p0 : -0.32) ( 5 C 2p0 : -0.23) ( 6 C 1p0 : 0.23) ( 6 C 2p0 : 0.16) ( 9 C 1p0 : 0.22) ( 9 C 2p0 : 0.16) ( 10 C 1p0 : 0.22) ( 10 C 2p0 : 0.16) Molecular Orbital No. 36: -------------------------- Occupation: 2.000 Energy: -0.25158 a.u. ( 1 O 1p+1: 0.36) ( 1 O 1p-1: -0.33) ( 1 O 2p+1: 0.23) ( 1 O 2p-1: -0.24) ( 2 O 1p+1: -0.36) ( 2 O 1p-1: -0.33) ( 2 O 2p+1: -0.23) ( 2 O 2p-1: -0.24) Molecular Orbital No. 37: -------------------------- Occupation: 0.000 Energy: -0.07628 a.u. ( 1 O 1p0 : 0.31) ( 1 O 2p0 : 0.27) ( 2 O 1p0 : 0.31) ( 2 O 2p0 : 0.27) ( 3 N 1p0 : 0.35) ( 3 N 2p0 : -0.25) ( 4 N 2p0 : 0.17) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.24) ( 6 C 1p0 : -0.26) ( 6 C 2p0 : -0.28) ( 7 C 1p0 : 0.20) ( 7 C 2p0 : 0.24) ( 8 C 1p0 : 0.20) ( 8 C 2p0 : 0.24) Molecular Orbital No. 38: -------------------------- Occupation: 0.000 Energy: -0.04366 a.u. ( 7 C 1p0 : -0.34) ( 7 C 2p0 : -0.44) ( 8 C 1p0 : 0.34) ( 8 C 2p0 : 0.44) ( 9 C 1p0 : 0.31) ( 9 C 2p0 : 0.43) ( 10 C 1p0 : -0.31) ( 10 C 2p0 : -0.43) Molecular Orbital No. 39: -------------------------- Occupation: 0.000 Energy: -0.02376 a.u. ( 4 N 2s : 0.20) ( 4 N 3s : 1.48) ( 4 N 1p+1: 0.18) ( 4 N 2p+1: -0.31) ( 5 C 3s : -0.20) ( 6 C 3s : 0.32) ( 6 C 2p+1: 0.33) ( 7 C 3s : 0.30) ( 8 C 3s : 0.30) ( 9 C 2p+1: -0.21) ( 9 C 2p-1: 0.30) ( 10 C 2p+1: -0.21) ( 10 C 2p-1: -0.30) ( 13 H 2s : -0.33) ( 14 H 2s : -0.33) ( 15 H 2s : -1.02) ( 16 H 2s : -1.02) Molecular Orbital No. 40: -------------------------- Occupation: 0.000 Energy: 0.01122 a.u. ( 1 O 1p0 : 0.21) ( 1 O 2p0 : 0.21) ( 2 O 1p0 : 0.21) ( 2 O 2p0 : 0.21) ( 3 N 1p0 : 0.38) ( 3 N 2p0 : -0.35) ( 4 N 2p0 : -0.22) ( 5 C 1p0 : 0.30) ( 5 C 2p0 : 0.38) ( 6 C 1p0 : 0.38) ( 6 C 2p0 : 0.53) ( 9 C 1p0 : -0.19) ( 9 C 2p0 : -0.32) ( 10 C 1p0 : -0.19) ( 10 C 2p0 : -0.32) Molecular Orbital No. 41: -------------------------- Occupation: 0.000 Energy: 0.02217 a.u. ( 4 N 1p-1: 0.30) ( 4 N 2p-1: -0.64) ( 7 C 3s : -0.18) ( 8 C 3s : 0.18) ( 9 C 3s : -0.26) ( 9 C 1p-1: -0.15) ( 9 C 2p+1: 0.22) ( 9 C 2p-1: -0.46) ( 10 C 3s : 0.26) ( 10 C 1p-1: -0.15) ( 10 C 2p+1: -0.22) ( 10 C 2p-1: -0.46) ( 13 H 2s : 0.74) ( 14 H 2s : -0.74) ( 15 H 2s : 1.08) ( 16 H 2s : -1.08) Ground State Dipole Moment ---------------------------- X : -1.652947 a.u. -4.201371 Debye Y : -0.000081 a.u. -0.000205 Debye Z : -0.001820 a.u. -0.004625 Debye Total : 1.652948 a.u. 4.201374 Debye !========================================================================================================================! ! VeloxChem execution completed at Fri May 9 10:34:41 2025. ! !========================================================================================================================! ! Total execution time is 7.55 sec. ! !========================================================================================================================! ! Rinkevicius, Z.; Li, X.; Vahtras, O.; Ahmadzadeh, K.; Brand, M.; Ringholm, M.; ! ! List, N. H.; Scheurer, M.; Scott, M.; Dreuw, A.; Norman, P. ! ! VeloxChem: A Python-driven Density-functional Theory Program for Spectroscopy ! ! Simulations in High-performance Computing Environments. ! ! WIREs Comput Mol Sci 2020, 10 (5), e1457. ! !========================================================================================================================!